2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide

C15H21ClN2O3 — CID 2286765

IUPAC2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
SMILESCCCC[C@H](CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-3-5-6-11(4-2)10-17-15(19)13-8-7-12(18(20)21)9-14(13)16/h7-9,11H,3-6,10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyQLGCSVQNOOUWQB-NSHDSACASA-N
MW312.80 g/mol
LogP4.19
Rot. Bonds8

About 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide

2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide (PubChem CID 2286765) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
PubChem CID2286765
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
SMILESCCCC[C@H](CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-3-5-6-11(4-2)10-17-15(19)13-8-7-12(18(20)21)9-14(13)16/h7-9,11H,3-6,10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyQLGCSVQNOOUWQB-NSHDSACASA-N
XLogP4.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
2-chloro-N-(2-ethylhexyl)-4-(methanesulfonamido)benzamide
CID 133239724
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
3-chloro-N-(2-ethylhexyl)pyridine-4-carboxamide
CID 66482967
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide (CID 2286765) is 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide is CCCC[C@H](CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide?
The InChIKey is QLGCSVQNOOUWQB-NSHDSACASA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-5-6-11(4-2)10-17-15(19)13-8-7-12(18(20)21)9-14(13)16/h7-9,11H,3-6,10H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide?
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide is sourced from PubChem (CID 2286765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).